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Compound Detail

CHEMBL2028918

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CCCCOC(=O)[C@@H](NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2028918
Phase Preclinical
Structure Type MOL
InChI Key ASNXXPLMWWQBHZ-ROUUACIJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
1.43
ALogP
5
HBA
4
HBD
125.6
PSA (Ų)
0.26
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H32N4O5
MW 420.51
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.75

Activity Summary

Ki 1 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Papain
CHEMBL4779
 Ki 7.23 7.23 59.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Papain Ki = 59.0 nM 7.23 In vitro inhibition of papain. 12213061

Literature References

PubMed DOI Target Context # Activities
12213061 10.1021/jm020850k Papain 1

Data from ChEMBL 36 via Core Engine